N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 821648
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H22N6OS/c1-10(2)16-18-5-6-23(16)9-13-7-14(22-21-13)17(24)19-8-15-20-11(3)12(4)25-15/h5-7,10H,8-9H2,1-4H3,(H,19,24)(H,21,22)
• InChIKey: BYMJOXIBQFRQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.615921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1252476
• LogD (pH = 7.4): 1.9243312
• Log P: 1.9611232
• 摩尔折射率: 98.128 cm^3
• 极化性: 36.37461 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -5.84
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5